2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
Chemical Structure Depiction of
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
Compound characteristics
| Compound ID: | V003-4636 |
| Compound Name: | 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide |
| Molecular Weight: | 604.13 |
| Molecular Formula: | C31 H30 Cl N5 O4 S |
| Salt: | not_available |
| Smiles: | CC(C)(C)c1c2C(c3ccc4c(c3)OCO4)SCC(N(CC(NCc3ccncc3)=O)c2n(c2cccc(c2)[Cl])n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.37 |
| logD: | 5.3666 |
| logSw: | -6.0277 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.312 |
| InChI Key: | KQFZDBJVDGQYOU-MUUNZHRXSA-N |